[
  {
    "molid": "mol2620",
    "smiles": "CNC1=Nc2ncccc2C(c2ccccc2)=NC1c1cccs1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNC1=Nc2ncccc2C(c2ccccc2)=N[C@H]1c1cccs1",
        "std_free_energy": -4.762025833129883,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNC1=Nc2[nH+]cccc2C(c2ccccc2)=N[C@H]1c1cccs1",
        "std_free_energy": -3.873793840408325,
        "relative_population": 0.22172833588532992
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNC1=[NH+]c2ncccc2C(c2ccccc2)=N[C@H]1c1cccs1",
        "std_free_energy": -4.91109037399292,
        "relative_population": 0.6256239388232517
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNC1=Nc2ncccc2C(c2ccccc2)=[NH+][C@H]1c1cccs1",
        "std_free_energy": -3.500473737716675,
        "relative_population": 0.1526477252914184
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.21,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Manchester"
      }
    ]
  }
]